An Extensible Julia Toolkit for Symmetry-Aware Dual Space Phasing in Arbitrary Dimensions

TL;DR

This paper introduces an open-source Julia toolkit for symmetry-aware dual-space phasing, optimized for aperiodic crystals and quasicrystals, featuring a symmetry-breaking sampling scheme and customizable algorithms.

Contribution

It provides a flexible, efficient software toolkit supporting arbitrary dimensions and symmetries, with novel anti-aliasing sampling for anisotropic diffraction data.

Findings

Efficient symmetry-aware sampling scheme reduces redundancy.

Supports arbitrary dimensions and space group symmetries.

Includes reference implementation of charge flipping algorithm.

Abstract

We present an open-source Julia-based software toolkit for solving the phase problem using dual-space iterative algorithms. The toolkit is specifically designed for aperiodic crystals and quasicrystals, supporting general space group symmetries in arbitrary dimensions. A key feature is the symmetry-breaking anti-aliasing sampling scheme, optimized for computational efficiency when working with strongly anisotropic diffraction data, common for quasicrystals. This scheme avoids sampling redundancy caused by symmetry constraints, imposed during phasing iterations. The toolkit includes a reference implementation of the charge flipping algorithm and also allows users to implement custom phasing algorithms with fine-grained control over the iterative process.